N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide

C16H21NO2S — CID 11323767

IUPACN-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide
SMILESC#CN(CC(C)(C)CC=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO2S/c1-6-12-16(4,5)13-17(7-2)20(18,19)15-10-8-14(3)9-11-15/h2,6,8-11H,1,12-13H2,3-5H3
InChIKeyWQTXHDMCLHCFBE-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.18
Rot. Bonds6

About N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide

N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide (PubChem CID 11323767) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide
PubChem CID11323767
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameN-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide
SMILESC#CN(CC(C)(C)CC=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO2S/c1-6-12-16(4,5)13-17(7-2)20(18,19)15-10-8-14(3)9-11-15/h2,6,8-11H,1,12-13H2,3-5H3
InChIKeyWQTXHDMCLHCFBE-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethynyl-4-methyl-N-propylbenzenesulfonamide
CID 12982566
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 11356829
1-(2,2-dimethylpent-4-enyl)-4-methylbenzene
CID 20825972
4-methyl-N-[(3S)-2-methylhex-5-yn-3-yl]-N-[(1S)-1-propan-2-yloxyprop-2-enyl]benzenesulfonamide
CID 134837932
N-[2,2-bis(prop-2-enyl)pent-4-enyl]-4-methylbenzenesulfonamide
CID 156694376
4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
CID 122393288
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
CID 135087133
4-methyl-N-prop-2-enyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ynyl]benzenesulfonamide
CID 11337825
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide (CID 11323767) is N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide is C#CN(CC(C)(C)CC=C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide?
The InChIKey is WQTXHDMCLHCFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-6-12-16(4,5)13-17(7-2)20(18,19)15-10-8-14(3)9-11-15/h2,6,8-11H,1,12-13H2,3-5H3.
What are the key properties of N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide?
N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide has a molecular weight of 291.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 11323767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).